N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide

C16H14BrN3O2S — CID 143838344

IUPACN-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide
SMILESN#Cc1c(N2CCOCC2)sc(NC=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O2S/c17-12-3-1-11(2-4-12)14-13(9-18)16(23-15(14)19-10-21)20-5-7-22-8-6-20/h1-4,10H,5-8H2,(H,19,21)
InChIKeyPXLQMZVWFTYSOL-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.45
Rot. Bonds4

About N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide

N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide (PubChem CID 143838344) has the molecular formula C16H14BrN3O2S and a molecular weight of 392.28 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide
PubChem CID143838344
Molecular FormulaC16H14BrN3O2S
Molecular Weight392.28 g/mol
Exact Mass391.00
IUPAC NameN-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide
SMILESN#Cc1c(N2CCOCC2)sc(NC=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O2S/c17-12-3-1-11(2-4-12)14-13(9-18)16(23-15(14)19-10-21)20-5-7-22-8-6-20/h1-4,10H,5-8H2,(H,19,21)
InChIKeyPXLQMZVWFTYSOL-UHFFFAOYSA-N
XLogP3.45
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-formyl-2-morpholin-4-yl-4-phenylthiophene-3-carbonitrile
CID 89127254
4-(2,4-dichlorophenyl)-5-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide
CID 143838338
5-formyl-4-methyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 88587788
4-amino-2-morpholin-4-yl-5-phenylthiophene-3-carbonitrile
CID 11076984
4-(4-chlorophenyl)-2-morpholin-4-yl-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 70693798
4-(5-chloro-2-methylphenyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 143838353
4-[3-(4-bromophenyl)-5-methylthiophen-2-yl]morpholine
CID 11450586
4-cyano-3-[3-(hydroxyamino)phenyl]-5-morpholin-4-ylthiophene-2-carboxamide
CID 118501136
5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 86640157
4-(4-chlorophenyl)-2-morpholin-4-yl-6-oxo-4H-thieno[2,3-c]furan-3-carbonitrile
CID 56971354
4-(4-bromophenyl)-2-ethyl-5-formylthiophene-3-carbonitrile
CID 89107889
N-(5-morpholin-4-yl-1,3-thiazol-2-yl)formamide
CID 15398953

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide?
The IUPAC name of N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide (CID 143838344) is N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide.
What is the SMILES notation for N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide?
The canonical SMILES for N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide is N#Cc1c(N2CCOCC2)sc(NC=O)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide?
The InChIKey is PXLQMZVWFTYSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S/c17-12-3-1-11(2-4-12)14-13(9-18)16(23-15(14)19-10-21)20-5-7-22-8-6-20/h1-4,10H,5-8H2,(H,19,21).
What are the key properties of N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide?
N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide has a molecular weight of 392.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-4-cyano-5-morpholin-4-ylthiophen-2-yl]formamide is sourced from PubChem (CID 143838344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).